tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate

C100H112N12O12 — CID 87971560

IUPACtert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@](N)(C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c(-c4ccccc4)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c(-c4ccccc4)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C100H112N12O12/c1-95(2,3)122-92(119)104-58-28-25-55-98(101,82(113)61-76-73-37-19-22-40-79(73)110-86(76)67-31-13-10-14-32-67)89(116)107-70-49-43-64(44-50-70)85(65-45-51-71(52-46-65)108-90(117)99(102,56-26-29-59-105-93(120)123-96(4,5)6)83(114)62-77-74-38-20-23-41-80(74)111-87(77)68-33-15-11-16-34-68)66-47-53-72(54-48-66)109-91(118)100(103,57-27-30-60-106-94(121)124-97(7,8)9)84(115)63-78-75-39-21-24-42-81(75)112-88(78)69-35-17-12-18-36-69/h10-24,31-54,85,110-112H,25-30,55-63,101-103H2,1-9H3,(H,104,119)(H,105,120)(H,106,121)(H,107,116)(H,108,117)(H,109,118)/t98-,99-,100-/m1/s1
InChIKeySWAVGRREOVJGOS-FUSORJDYSA-N
MW1674.07 g/mol
LogP17.74
Rot. Bonds36

About tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate

tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate (PubChem CID 87971560) has the molecular formula C100H112N12O12 and a molecular weight of 1674.07 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate
PubChem CID87971560
Molecular FormulaC100H112N12O12
Molecular Weight1674.07 g/mol
Exact Mass1672.85
IUPAC Nametert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@](N)(C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c(-c4ccccc4)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c(-c4ccccc4)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C100H112N12O12/c1-95(2,3)122-92(119)104-58-28-25-55-98(101,82(113)61-76-73-37-19-22-40-79(73)110-86(76)67-31-13-10-14-32-67)89(116)107-70-49-43-64(44-50-70)85(65-45-51-71(52-46-65)108-90(117)99(102,56-26-29-59-105-93(120)123-96(4,5)6)83(114)62-77-74-38-20-23-41-80(74)111-87(77)68-33-15-11-16-34-68)66-47-53-72(54-48-66)109-91(118)100(103,57-27-30-60-106-94(121)124-97(7,8)9)84(115)63-78-75-39-21-24-42-81(75)112-88(78)69-35-17-12-18-36-69/h10-24,31-54,85,110-112H,25-30,55-63,101-103H2,1-9H3,(H,104,119)(H,105,120)(H,106,121)(H,107,116)(H,108,117)(H,109,118)/t98-,99-,100-/m1/s1
InChIKeySWAVGRREOVJGOS-FUSORJDYSA-N
XLogP17.74
TPSA378.93 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001674.07
LogP ≤ 517.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate with MolForge

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Related Compounds

(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide
CID 87971698
tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[3-(1H-indol-3-yl)propanoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctyl]carbamate
CID 87971045
tert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate
CID 87970950
tert-butyl N-[(5S)-5-amino-5-[[4-[4-[[(2S)-2-amino-2-[2-(1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-N-[4-[[(2S)-2-amino-2-[2-(1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]anilino]phenyl]carbamoyl]-7-(1H-indol-3-yl)-6-oxoheptyl]carbamate
CID 87970894
(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide
CID 87971274
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
CID 87779571
1-(2-phenyl-1H-indol-3-yl)propan-2-one
CID 83780172
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate
CID 70124222
methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 173484441
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
CID 110026726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate?
The IUPAC name of tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate (CID 87971560) is tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate?
The canonical SMILES for tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@@](N)(C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c(-c4ccccc4)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c(-c4ccccc4)[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate?
The InChIKey is SWAVGRREOVJGOS-FUSORJDYSA-N. The full InChI is InChI=1S/C100H112N12O12/c1-95(2,3)122-92(119)104-58-28-25-55-98(101,82(113)61-76-73-37-19-22-40-79(73)110-86(76)67-31-13-10-14-32-67)89(116)107-70-49-43-64(44-50-70)85(65-45-51-71(52-46-65)108-90(117)99(102,56-26-29-59-105-93(120)123-96(4,5)6)83(114)62-77-74-38-20-23-41-80(74)111-87(77)68-33-15-11-16-34-68)66-47-53-72(54-48-66)109-91(118)100(103,57-27-30-60-106-94(121)124-97(7,8)9)84(115)63-78-75-39-21-24-42-81(75)112-88(78)69-35-17-12-18-36-69/h10-24,31-54,85,110-112H,25-30,55-63,101-103H2,1-9H3,(H,104,119)(H,105,120)(H,106,121)(H,107,116)(H,108,117)(H,109,118)/t98-,99-,100-/m1/s1.
What are the key properties of tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate?
tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate has a molecular weight of 1674.07 g/mol, XLogP of 17.74, 36 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate is sourced from PubChem (CID 87971560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).